ethyl 2-(2-cyanoacetamido)-5-methylthiophene-3-carboxylate

• ChemBase ID: 36876
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(c(NC(=O)CC#N)sc(c1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CC#N)C
• InChI: InChI=1S/C11H12N2O3S/c1-3-16-11(15)8-6-7(2)17-10(8)13-9(14)4-5-12/h6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: CQKKDUFMJNSDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03946379
• PubChem SID: 161000183
• PubChem CID: 4470094

CALCULATED PROPERTIES

• Acid pKa: 10.058262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7637057
• LogD (pH = 7.4): 2.7628117
• Log P: 2.7637172
• Molar Refractivity: 64.3403 cm^3
• Polarizability: 23.71418 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false